- 作者: 王文宏, 曾尼爾, 王憶卿, 孫英傑
- 作者服務機構: Department of Chemistry, National Taiwan Normal University, 88, TingChow Road, Section 4, Taipei 116, Taiwan, R.O.C.
- 中文摘要: A 3D-QSAR study of celebrex-based compounds of PDK1 inhibitors using comparative molecular field analysis (CoMFA) was carried out. The structures of the compounds were obtained using quantum chemistry calculation. CoMFA calculations for a number of grouped subsets of compounds gave q2 values of correlation in the range from 0 to 0.8. The low q2 values should be mainly due to the narrow span of biological activity. Calculations for several subsets of 11-13 compounds gave high q2 values, with 0.5-0.8. Factors affecting the results of the calculations are discussed. Calculated results with high q2 values suggest that further chemical modifications of the compounds could lead to enhanced activity and could be an aid in the design of celebrex-based cancer drugs.
- 英文摘要: --
- 中文關鍵字: 3D-QSAR; CoMFA; Celebrex; PDK1 inhibitor; Cancer.
- 英文關鍵字: --